Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu
you are right. Semiempirical shows problems much earlier. Looks like I am getting one in C2h symmetry. Eventually I ran into
ERROR: UNABLE TO PROJECT DLC!
I thought it was due to the large OPTTOL but decreasing it didn't help. Could it be related with any of these?
dxmax=0.05 trmax=0.05 regtol(2)=10000.0
thanks
Jonas
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